tetrakis(dodecane);zirconium(4+)

C48H100Zr — CID 173426195

IUPACtetrakis(dodecane);zirconium(4+)
SMILES[CH2-]CCCCCCCCCCC.[CH2-]CCCCCCCCCCC.[CH2-]CCCCCCCCCCC.[CH2-]CCCCCCCCCCC.[Zr+4]
InChIInChI=1S/4C12H25.Zr/c4*1-3-5-7-9-11-12-10-8-6-4-2;/h4*1,3-12H2,2H3;/q4*-1;+4
InChIKeySRBIIECQRIURLB-UHFFFAOYSA-N
MW768.55 g/mol
LogP18.96
Rot. Bonds36

About tetrakis(dodecane);zirconium(4+)

tetrakis(dodecane);zirconium(4+) (PubChem CID 173426195) has the molecular formula C48H100Zr and a molecular weight of 768.55 g/mol. Its IUPAC name is tetrakis(dodecane);zirconium(4+).

Molecular Properties

Compound Nametetrakis(dodecane);zirconium(4+)
PubChem CID173426195
Molecular FormulaC48H100Zr
Molecular Weight768.55 g/mol
Exact Mass766.69
IUPAC Nametetrakis(dodecane);zirconium(4+)
SMILES[CH2-]CCCCCCCCCCC.[CH2-]CCCCCCCCCCC.[CH2-]CCCCCCCCCCC.[CH2-]CCCCCCCCCCC.[Zr+4]
InChIInChI=1S/4C12H25.Zr/c4*1-3-5-7-9-11-12-10-8-6-4-2;/h4*1,3-12H2,2H3;/q4*-1;+4
InChIKeySRBIIECQRIURLB-UHFFFAOYSA-N
XLogP18.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.55
LogP ≤ 518.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze tetrakis(dodecane);zirconium(4+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tetrakis(heptane);zirconium(4+)
CID 154501032
nonane;zirconium(4+);trihydroxide
CID 172793707
heptadecane
CID 156905849
lithium tridecane
CID 11321439
sodium tritriacontane
CID 150964196
cerium;dodecane
CID 154114371
zinc heptane
CID 4204916
dodecane;zirconium
CID 148549415
bis(octane);zinc
CID 175041964
tris(heptane);vanadium
CID 59340167
lithium heptadecane
CID 12950399
manganese;tetradecane
CID 173260191

Frequently Asked Questions

What is the IUPAC name of tetrakis(dodecane);zirconium(4+)?
The IUPAC name of tetrakis(dodecane);zirconium(4+) (CID 173426195) is tetrakis(dodecane);zirconium(4+).
What is the SMILES notation for tetrakis(dodecane);zirconium(4+)?
The canonical SMILES for tetrakis(dodecane);zirconium(4+) is [CH2-]CCCCCCCCCCC.[CH2-]CCCCCCCCCCC.[CH2-]CCCCCCCCCCC.[CH2-]CCCCCCCCCCC.[Zr+4].
What is the InChIKey of tetrakis(dodecane);zirconium(4+)?
The InChIKey is SRBIIECQRIURLB-UHFFFAOYSA-N. The full InChI is InChI=1S/4C12H25.Zr/c4*1-3-5-7-9-11-12-10-8-6-4-2;/h4*1,3-12H2,2H3;/q4*-1;+4.
What are the key properties of tetrakis(dodecane);zirconium(4+)?
tetrakis(dodecane);zirconium(4+) has a molecular weight of 768.55 g/mol, XLogP of 18.96, 36 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(dodecane);zirconium(4+) is sourced from PubChem (CID 173426195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).